3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C28H36ClN7O3 — CID 144652519

About 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652519) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 144652519
• Molecular Formula: C28H36ClN7O3
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.26
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCC(O)C(CC)N(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C28H36ClN7O3/c1-5-22(23(37)6-2)35(4)27-32-20-12-21(26-33-28(38)39-34-26)31-24(18-11-19(29)14-30-13-18)25(20)36(27)15-17-9-7-16(3)8-10-17/h11-14,16-17,22-23,37H,5-10,15H2,1-4H3,(H,33,34,38)
• InChIKey: WTUJCMXQJYYSAY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652519) is 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CCC(O)C(CC)N(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WTUJCMXQJYYSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-5-22(23(37)6-2)35(4)27-32-20-12-21(26-33-28(38)39-34-26)31-24(18-11-19(29)14-30-13-18)25(20)36(27)15-17-9-7-16(3)8-10-17/h11-14,16-17,22-23,37H,5-10,15H2,1-4H3,(H,33,34,38).

What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 554.10 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-3-pyridinyl)-2-[4-hydroxyhexan-3-yl(methyl)amino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).